(3aS,5S,6S)-5-ethyl-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C10H18O3 — CID 91175665

IUPAC(3aS,5S,6S)-5-ethyl-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCC[C@@H]1O[C@H]2OC(C)(C)OC2[C@H]1C
InChIInChI=1S/C10H18O3/c1-5-7-6(2)8-9(11-7)13-10(3,4)12-8/h6-9H,5H2,1-4H3/t6-,7-,8?,9-/m0/s1
InChIKeyHGQNEIJGLTVKKK-QKDHONSWSA-N
MW186.25 g/mol
LogP1.91
Rot. Bonds1

About (3aS,5S,6S)-5-ethyl-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aS,5S,6S)-5-ethyl-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 91175665) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (3aS,5S,6S)-5-ethyl-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aS,5S,6S)-5-ethyl-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID91175665
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(3aS,5S,6S)-5-ethyl-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCC[C@@H]1O[C@H]2OC(C)(C)OC2[C@H]1C
InChIInChI=1S/C10H18O3/c1-5-7-6(2)8-9(11-7)13-10(3,4)12-8/h6-9H,5H2,1-4H3/t6-,7-,8?,9-/m0/s1
InChIKeyHGQNEIJGLTVKKK-QKDHONSWSA-N
XLogP1.91
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
CID 11805484
(1S,2R,6R,8R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 70895184
(1S,2R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 138721407
(5R,6S,6aR)-5-ethyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 20848807
[(5S,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 58526271
(3aR,6S)-2,2-dimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;(3aR,6S)-2,2,6-trimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 157156480
6-ethyl-2,2,7-trimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
CID 20716974
[(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 70793572
[(1R,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 7057909
[(1R,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 97399157
[(1S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 54200046
[(2S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 58013640

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6S)-5-ethyl-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aS,5S,6S)-5-ethyl-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 91175665) is (3aS,5S,6S)-5-ethyl-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aS,5S,6S)-5-ethyl-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aS,5S,6S)-5-ethyl-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CC[C@@H]1O[C@H]2OC(C)(C)OC2[C@H]1C.
What is the InChIKey of (3aS,5S,6S)-5-ethyl-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is HGQNEIJGLTVKKK-QKDHONSWSA-N. The full InChI is InChI=1S/C10H18O3/c1-5-7-6(2)8-9(11-7)13-10(3,4)12-8/h6-9H,5H2,1-4H3/t6-,7-,8?,9-/m0/s1.
What are the key properties of (3aS,5S,6S)-5-ethyl-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aS,5S,6S)-5-ethyl-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 186.25 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S)-5-ethyl-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 91175665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).